53240127
  -OEChem-04232402322D

 75 78  0     1  0  0  0  0  0999 V2000
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M  END
> <PUBCHEM_COMPOUND_CID>
53240127

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
884

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uABAAAAAAAAAAAAAAAAAAWJAAAAwAAAABYAAAAAB8AAAHgQIQAAADSzl3ga+hJMIBEKqA7131HDCDAQ1sgAY2AG+fMgOZjLE9TuXOSjkxhHYqYeYkQIOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[[1-(2-furylmethyl)triazol-4-yl]methyl]-3-isobutyl-1,1-dioxo-2-[(4-pent-1-enylphenyl)methyl]-1,2,5-thiadiazepan-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-[[1-(2-furanylmethyl)-4-triazolyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-2-[(4-pent-1-enylphenyl)methyl]-1,2,5-thiadiazepan-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-2-[(4-pent-1-enylphenyl)methyl]-1,2,5-thiadiazepan-4-one

> <PUBCHEM_IUPAC_NAME>
5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-2-[(4-pent-1-enylphenyl)methyl]-1,2,5-thiadiazepan-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[[1-(furan-2-ylmethyl)-1,2,3-triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-bis(oxidanylidene)-2-[(4-pent-1-enylphenyl)methyl]-1,2,5-thiadiazepan-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[[1-(2-furfuryl)triazol-4-yl]methyl]-3-isobutyl-1,1-diketo-2-(4-pent-1-enylbenzyl)-1,2,5-thiadiazepan-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H37N5O4S/c1-4-5-6-8-23-10-12-24(13-11-23)18-33-27(17-22(2)3)28(34)31(14-16-38(33,35)36)19-25-20-32(30-29-25)21-26-9-7-15-37-26/h6-13,15,20,22,27H,4-5,14,16-19,21H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
MZWKBFRDBUWBCE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
539.25662585

> <PUBCHEM_MOLECULAR_FORMULA>
C28H37N5O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
539.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC=CC1=CC=C(C=C1)CN2C(C(=O)N(CCS2(=O)=O)CC3=CN(N=N3)CC4=CC=CO4)CC(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC=CC1=CC=C(C=C1)CN2C(C(=O)N(CCS2(=O)=O)CC3=CN(N=N3)CC4=CC=CO4)CC(C)C

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
539.25662585

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  3
21  23  8
21  24  8
22  25  8
23  26  8
24  27  8
26  28  8
27  28  8
30  32  1
31  34  8
34  36  8
36  37  8
5  31  8
5  37  8
8  10  8
8  22  8
9  10  8
9  25  8

$$$$